✦ LIBER ✦

Structure and vibrational frequencies of diazomethylene (CNN) and diazasilene (SiNN) using nonlocal density functional theory

✍ Scribed by Murray, Christopher W.; Laming, Gregory J.; Handy, Nicholas C.; Amos, Roger D.

Book ID: 121436272
Publisher: American Chemical Society
Year: 1993
Tongue: English
Weight: 472 KB
Volume: 97
Category: Article
ISSN: 0022-3654
DOI: 10.1021/j100111a025

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Structures and vibrational frequencies o

Structures and vibrational frequencies of FOOF and FONO using density functional theory

✍ Roger D. Amos; Christopher W. Murray; Nicholas C. Handy 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 485 KB

Calculations of the equilibrium structure and vibrational frequencies of FOOF using the local density approximation are in good agreement with experimental results. However using a theoretically more accurate gradient corrected (non-local) density functional produces a worse structure. Three isomers

Density functional theory calculations o

Density functional theory calculations of molecular structures and harmonic vibrational frequencies using hybrid density functionals

✍ J.W. Finley; P.J. Stephens 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 801 KB

Structure and vibrational frequency dete

Structure and vibrational frequency determination for α-poly(vinylidene fluoride) using density-functional theory

✍ Nicholas J. Ramer; Theresa Marrone; Kimberly A. Stiso 📂 Article 📅 2006 🏛 Elsevier Science 🌐 English ⚖ 162 KB

Molecular structure and vibrational spec

Molecular structure and vibrational spectroscopic studies of Chrysin using HF and Density Functional Theory

✍ N. Sundaraganesan; G. Mariappan; S. Manoharan 📂 Article 📅 2012 🏛 Elsevier Science 🌐 English ⚖ 863 KB

Binding energies, molecular structures,

Binding energies, molecular structures, and vibrational frequencies of transition metal carbonyls using density functional theory with gradient corrections

✍ Delley, Bernard; Wrinn, Michael; Lüthi, Hans Peter 📂 Article 📅 1994 🏛 American Institute of Physics 🌐 English ⚖ 928 KB

Ab initio HF and density-functional theo

Ab initio HF and density-functional theory studies on the structure and vibrational frequency of huperzine A

✍ Wei-Liang Zhu; Hua-Liang Jiang; Jian-De Gu; Jian-Zhong Chen; Jing-Kang Shen; Kai 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 119 KB